Dear Experts, I have one query about the NiO structure. As per the literature, NiO is a rocksalt type of structure ( NaCl type) and exhibits an antiferromagnetic ordering of type-II fcc. I considered the same structure in my calculations and found FM state is more stable instead of AFM. After searching a bit more, I found that in DFT studies, the rhombohedral structure of NiO is considered. I tried with the rhombohedral structure of NiO and found the AFM state is more stable. I am not able to understand which structure I should consider for further studies. If anyone is familiar with this problem, please suggest.
Thanks and regards, Poonam S. ------------------------------------------------------------------------------------------------- Poonam Sharma Research Scholar Department of Physics Indian Institute of Technology Bombay Mumbai - 400076 India.
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